| CAS Number | 1394854-52-4 |
| Catalog Number | AG009CC6 |
| Chemical Name | GSK J2 |
| IUPAC Name | 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid |
| InChI | InChI=1S/C22H23N5O2/c28-21(29)7-11-24-19-14-20(26-22(25-19)18-6-3-10-23-15-18)27-12-8-16-4-1-2-5-17(16)9-13-27/h1-6,10,14-15H,7-9,11-13H2,(H,28,29)(H,24,25,26) |
| InChI Key | LJIFOCRGDDQFJF-UHFFFAOYSA-N |
| MDL Number | MFCD27991274 |
| Molecular Formula | C22H23N5O2 |
| Molecular Weight | 389.4503 |
| SMILES | O=C(O)CCNC1=NC(C2=CC=CN=C2)=NC(N3CCC(C=CC=C4)=C4CC3)=C1 |
| Synonyms | GSK-J2,
GSK J2,
1394854-52-4,
SCHEMBL15937902,
CHEBI:131154,
BCP08263,
3705AH,
HY-15648A,
ZINC95705079,
AKOS024458293,
CS-3260,
3-{[2-(pyridin-3-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoic acid,
C22H23N5O2,
N-[2-(3-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-?-alanine ethyl ester,
|
| Complexity | 517 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 389.185g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 389.459g/mol |
| Monoisotopic Mass | 389.185g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 91.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number